N-[cyclopropyl(4-methoxyphenyl)methyl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 530458
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)NC(C1CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(C1CC1)NC(=O)c1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C20H20N4O2/c1-26-16-6-4-15(5-7-16)19(14-2-3-14)22-20(25)18-12-17(23-24-18)13-8-10-21-11-9-13/h4-12,14,19H,2-3H2,1H3,(H,22,25)(H,23,24)
• InChIKey: AQMJJWOZKHZZGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methoxyphenyl)methyl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[cyclopropyl(4-methoxyphenyl)methyl]-5-(pyridin-4-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[cyclopropyl(4-methoxyphenyl)methyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.330807
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4853265
• LogD (pH = 7.4): 2.4892442
• Log P: 2.4942968
• 摩尔折射率: 98.8933 cm^3
• 极化性: 38.776134 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.17
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6